3-({[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]formamido}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 517140
• 分子式: C16H14N8O3
• 平均质量: 366.33416
• 单一同位素质量: 366.11888635
• SMILES: c1(nc(no1)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C16H14N8O3/c17-14(25)16-20-13(23-27-16)6-18-15(26)11-5-9(21-22-11)7-24-8-19-10-3-1-2-4-12(10)24/h1-5,8H,6-7H2,(H2,17,25)(H,18,26)(H,21,22)
• InChIKey: MDBUFWCTGZMOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]formamido}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({[5-(1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]formamido}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-[({[5-(1H-benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.588378
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.2910558
• LogD (pH = 7.4): -0.028835543
• Log P: 0.0031101117
• 摩尔折射率: 94.9408 cm^3
• 极化性: 35.14921 Å^3
• 极化表面积: 157.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.75
• LOG S: -1.68
• 极化表面积: 157.61 Å^2
• 可自由旋转的化学键: 6